3-(4-Fluorophenyl)-6-aminoquinoxaline

ID: ALA4473796

PubChem CID: 132510854

Max Phase: Preclinical

Molecular Formula: C14H10FN3

Molecular Weight: 239.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2ncc(-c3ccc(F)cc3)nc2c1

Standard InChI:  InChI=1S/C14H10FN3/c15-10-3-1-9(2-4-10)14-8-17-12-6-5-11(16)7-13(12)18-14/h1-8H,16H2

Standard InChI Key:  RYSRIWJYQZLLAR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.7794  -11.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885  -11.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885  -10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7794   -9.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744  -10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653   -9.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562  -10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562  -11.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0744  -11.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -9.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976   -9.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9025  -10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6116   -9.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6116   -8.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9025   -8.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1976   -8.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3207   -8.5681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 15 18  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4473796

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 239.25

Molecular Weight (Monoisotopic): 239.0859

AlogP: 3.02

#Rotatable Bonds: 1

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.50

References

1. Le Douaron G, Ferrié L, Sepulveda-Diaz JE, Amar M, Harfouche A, Séon-Méniel B, Raisman-Vozari R, Michel PP, Figadère B..  (2016)  New 6-Aminoquinoxaline Derivatives with Neuroprotective Effect on Dopaminergic Neurons in Cellular and Animal Parkinson Disease Models.,  59  (13): [PMID:27341519] [10.1021/acs.jmedchem.6b00297]

Source

Source(1):

• Scientific Literature